VMD-L Mailing List

From: Thomas Albers (talbers_at_binghamton.edu)
Date: Sat Jul 27 2013 - 16:37:19 CDT

Hello!

There seems to be a problem when autoionize is used to add ions to a
system in which the "long atomtypes" from the CGenFF forcefield
appear.

When it reads in such a .psf file it calculates the initial charge as
non-integer, and then it throws an error message. Can anyone suggest
a workaround?

Regards,
Thomas